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	hartrees
Energy at 0K	-375.339822
Energy at 298.15K
HF Energy	-375.339822
Nuclear repulsion energy	121.058397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3252	2948	26.57	105.91	0.07	0.12
2	A'	3223	2921	8.66	95.90	0.57	0.73
3	A'	3159	2864	33.93	207.16	0.11	0.19
4	A'	1614	1463	1.18	5.37	0.74	0.85
5	A'	1604	1454	1.94	7.34	0.64	0.78
6	A'	1538	1394	2.91	1.34	0.74	0.85
7	A'	1357	1230	110.50	22.37	0.36	0.52
8	A'	1143	1036	0.48	4.12	0.25	0.40
9	A'	1033	937	10.54	4.56	0.75	0.86
10	A'	537	487	16.30	43.53	0.27	0.43
11	A'	276	250	1.26	4.73	0.32	0.48
12	A"	3314	3003	6.71	45.17	0.75	0.86
13	A"	3249	2945	15.87	59.59	0.75	0.86
14	A"	1605	1455	9.21	7.82	0.75	0.86
15	A"	1365	1238	0.20	1.11	0.75	0.86
16	A"	1085	983	0.63	1.77	0.75	0.86
17	A"	805	730	4.16	0.05	0.75	0.86
18	A"	273	247	0.00	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.604	-1.433	0.000
C2	-0.577	-2.381	0.000
I3	0.000	0.639	0.000
H4	1.217	-1.540	0.878
H5	1.217	-1.540	-0.878
H6	-0.210	-3.403	0.000
H7	-1.194	-2.243	0.877
H8	-1.194	-2.243	-0.877

	C1	C2	I3	H4	H5	H6	H7	H8
C1		1.5150	2.1581	1.0763	1.0763	2.1320	2.1588	2.1588
C2	1.5150		3.0746	2.1673	2.1673	1.0858	1.0813	1.0813
I3	2.1581	3.0746		2.6460	2.6460	4.0474	3.2403	3.2403
H4	1.0763	2.1673	2.6460		1.7569	2.5056	2.5114	3.0642
H5	1.0763	2.1673	2.6460	1.7569		2.5056	3.0642	2.5114
H6	2.1320	1.0858	4.0474	2.5056	2.5056		1.7561	1.7561
H7	2.1588	1.0813	3.2403	2.5114	3.0642	1.7561		1.7541
H8	2.1588	1.0813	3.2403	3.0642	2.5114	1.7561	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.003	C1	C2	H7	111.411
C1	C2	H8	111.411	C2	C1	I3	112.485
C2	C1	H4	112.414	C2	C1	H5	112.414
I3	C1	H4	104.791	I3	C1	H5	104.791
H4	C1	H5	109.409	H6	C2	H7	108.255
H6	C2	H8	108.255	H7	C2	H8	108.404

All results from a given calculation for C₂H₅I (Ethyl iodide)

using model chemistry: HF/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.124
2	C	-0.159
3	I	-0.132
4	H	0.108
5	H	0.108
6	H	0.062
7	H	0.069
8	H	0.069

	x	y	z	Total
	0.461	-2.287	0.000	2.332
CHELPG
AIM
ESP

	x	y	z
x	6.851	-0.330	0.000
y	-0.330	10.777	0.000
z	0.000	0.000	6.462

<r²>	121.019
(<r²>)^1/2	11.001

All results from a given calculation for C2H5I (Ethyl iodide)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₅I (Ethyl iodide)